1-[(2,6-difluoro-3-methoxyphenyl)methyl]-3-(1-methyl-1H-1,2,4-triazol-3-yl)urea

• ChemBase ID: 424672
• Molecular Formular: C12H13F2N5O2
• Molecular Mass: 297.2607264
• Monoisotopic Mass: 297.10373112
• SMILES: c1(ncn(n1)C)NC(=O)NCc1c(c(ccc1F)OC)F
• Canonical SMILES: COc1ccc(c(c1F)CNC(=O)Nc1ncn(n1)C)F
• InChI: InChI=1S/C12H13F2N5O2/c1-19-6-16-11(18-19)17-12(20)15-5-7-8(13)3-4-9(21-2)10(7)14/h3-4,6H,5H2,1-2H3,(H2,15,17,18,20)
• InChIKey: GSEXBGFSJYAMEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,6-difluoro-3-methoxyphenyl)methyl]-3-(1-methyl-1H-1,2,4-triazol-3-yl)urea
• IUPAC Traditional name: 1-[(2,6-difluoro-3-methoxyphenyl)methyl]-3-(1-methyl-1,2,4-triazol-3-yl)urea
• Synonyms: N-(2,6-difluoro-3-methoxybenzyl)-N'-(1-methyl-1H-1,2,4-triazol-3-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.676318
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3734186
• LogD (pH = 7.4): 1.373397
• Log P: 1.3734189
• Molar Refractivity: 84.0265 cm^3
• Polarizability: 25.761505 Å^3
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.68
• LOG S: -2.81
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 4